4-(2,3-difluoro-4-methylphenyl)-2-(2-oxo-2-thieno[3,2-b]thiophen-5-ylethyl)thiophene-3-carboxylic acid

C20H12F2O3S3 — CID 58295526

IUPAC4-(2,3-difluoro-4-methylphenyl)-2-(2-oxo-2-thieno[3,2-b]thiophen-5-ylethyl)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(CC(=O)c3cc4sccc4s3)c2C(=O)O)c(F)c1F
InChIInChI=1S/C20H12F2O3S3/c1-9-2-3-10(19(22)18(9)21)11-8-27-16(17(11)20(24)25)6-12(23)14-7-15-13(28-14)4-5-26-15/h2-5,7-8H,6H2,1H3,(H,24,25)
InChIKeyCVTLHAJQQCDIDR-UHFFFAOYSA-N
MW434.51 g/mol
LogP6.40
Rot. Bonds5

About 4-(2,3-difluoro-4-methylphenyl)-2-(2-oxo-2-thieno[3,2-b]thiophen-5-ylethyl)thiophene-3-carboxylic acid

4-(2,3-difluoro-4-methylphenyl)-2-(2-oxo-2-thieno[3,2-b]thiophen-5-ylethyl)thiophene-3-carboxylic acid (PubChem CID 58295526) has the molecular formula C20H12F2O3S3 and a molecular weight of 434.51 g/mol. Its IUPAC name is 4-(2,3-difluoro-4-methylphenyl)-2-(2-oxo-2-thieno[3,2-b]thiophen-5-ylethyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-difluoro-4-methylphenyl)-2-(2-oxo-2-thieno[3,2-b]thiophen-5-ylethyl)thiophene-3-carboxylic acid
PubChem CID58295526
Molecular FormulaC20H12F2O3S3
Molecular Weight434.51 g/mol
Exact Mass433.99
IUPAC Name4-(2,3-difluoro-4-methylphenyl)-2-(2-oxo-2-thieno[3,2-b]thiophen-5-ylethyl)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(CC(=O)c3cc4sccc4s3)c2C(=O)O)c(F)c1F
InChIInChI=1S/C20H12F2O3S3/c1-9-2-3-10(19(22)18(9)21)11-8-27-16(17(11)20(24)25)6-12(23)14-7-15-13(28-14)4-5-26-15/h2-5,7-8H,6H2,1H3,(H,24,25)
InChIKeyCVTLHAJQQCDIDR-UHFFFAOYSA-N
XLogP6.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.51
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-(2-oxo-2-thieno[3,2-b]thiophen-5-ylethyl)thiophene-3-carboxylic acid?
The IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-(2-oxo-2-thieno[3,2-b]thiophen-5-ylethyl)thiophene-3-carboxylic acid (CID 58295526) is 4-(2,3-difluoro-4-methylphenyl)-2-(2-oxo-2-thieno[3,2-b]thiophen-5-ylethyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(2,3-difluoro-4-methylphenyl)-2-(2-oxo-2-thieno[3,2-b]thiophen-5-ylethyl)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(2,3-difluoro-4-methylphenyl)-2-(2-oxo-2-thieno[3,2-b]thiophen-5-ylethyl)thiophene-3-carboxylic acid is Cc1ccc(-c2csc(CC(=O)c3cc4sccc4s3)c2C(=O)O)c(F)c1F.
What is the InChIKey of 4-(2,3-difluoro-4-methylphenyl)-2-(2-oxo-2-thieno[3,2-b]thiophen-5-ylethyl)thiophene-3-carboxylic acid?
The InChIKey is CVTLHAJQQCDIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F2O3S3/c1-9-2-3-10(19(22)18(9)21)11-8-27-16(17(11)20(24)25)6-12(23)14-7-15-13(28-14)4-5-26-15/h2-5,7-8H,6H2,1H3,(H,24,25).
What are the key properties of 4-(2,3-difluoro-4-methylphenyl)-2-(2-oxo-2-thieno[3,2-b]thiophen-5-ylethyl)thiophene-3-carboxylic acid?
4-(2,3-difluoro-4-methylphenyl)-2-(2-oxo-2-thieno[3,2-b]thiophen-5-ylethyl)thiophene-3-carboxylic acid has a molecular weight of 434.51 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluoro-4-methylphenyl)-2-(2-oxo-2-thieno[3,2-b]thiophen-5-ylethyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 58295526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).